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MassBank Record: KO001217

3-Indolebutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001217
RECORD_TITLE: 3-Indolebutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I025

CH$NAME: 3-Indolebutyrate
CH$NAME: Indolebutyric acid
CH$NAME: 3-Indolebutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.09463
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
CH$IUPAC: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
CH$LINK: CAS 133-32-4
CH$LINK: CHEBI 33070
CH$LINK: CHEMPDB 3IB
CH$LINK: KEGG C11284
CH$LINK: NIKKAJI J2.525I
CH$LINK: PUBCHEM SID:13461
CH$LINK: INCHIKEY JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8032623

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0590000000-22d2baa6bbf6262cb3cf
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.300 767327.5 71
  73.300 44554.5 4
  85.400 19802.0 2
  116.100 2925745.5 272
  129.300 168317.0 16
  130.000 34653.5 3
  142.200 346535.0 32
  156.400 99010.0 9
  158.200 2712874.0 252
  166.300 29703.0 3
  169.400 29703.0 3
  184.000 247525.0 23
  202.100 10752486.0 999
//

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